(3S)-N-[3-[2-[(4S)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C54H66F10N12O4 — CID 158959087

About (3S)-N-[3-[2-[(4S)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[3-[2-[(4S)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 158959087) has the molecular formula C54H66F10N12O4 and a molecular weight of 1137.18 g/mol. Its IUPAC name is (3S)-N-[3-[2-[(4S)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-[(4S)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 158959087
• Molecular Formula: C54H66F10N12O4
• Molecular Weight: 1137.18 g/mol
• Exact Mass: 1136.52
• IUPAC Name: (3S)-N-[3-[2-[(4S)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)nc(N2C[C@@H](N)C(F)(F)C2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)nc(N2C[C@H](N)C(F)(F)C2)c1
• InChI: InChI=1S/2C27H33F5N6O2/c2*1-17-2-3-20(34-25(39)37-5-4-18(14-37)13-27(30,31)32)12-21(17)19-10-23(36-6-8-40-9-7-36)35-24(11-19)38-15-22(33)26(28,29)16-38/h2*2-3,10-12,18,22H,4-9,13-16,33H2,1H3,(H,34,39)/t18-,22+;18-,22-/m00/s1
• InChIKey: JMJSFGUREKEOGB-QMDVQCMRSA-N
• XLogP: 8.96
• TPSA: 173.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.18
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-[(4S)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[3-[2-[(4S)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 158959087) is (3S)-N-[3-[2-[(4S)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[3-[2-[(4S)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[3-[2-[(4S)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)nc(N2C[C@@H](N)C(F)(F)C2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)nc(N2C[C@H](N)C(F)(F)C2)c1.

What is the InChIKey of (3S)-N-[3-[2-[(4S)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is JMJSFGUREKEOGB-QMDVQCMRSA-N. The full InChI is InChI=1S/2C27H33F5N6O2/c2*1-17-2-3-20(34-25(39)37-5-4-18(14-37)13-27(30,31)32)12-21(17)19-10-23(36-6-8-40-9-7-36)35-24(11-19)38-15-22(33)26(28,29)16-38/h2*2-3,10-12,18,22H,4-9,13-16,33H2,1H3,(H,34,39)/t18-,22+;18-,22-/m00/s1.

What are the key properties of (3S)-N-[3-[2-[(4S)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

(3S)-N-[3-[2-[(4S)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 1137.18 g/mol, XLogP of 8.96, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-[(4S)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-[(4R)-4-amino-3,3-difluoropyrrolidin-1-yl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 158959087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).